CAS RN: 124796-97-0
2-ChloroMethyl-5-Methyl-nicotinic acid ethyl ester
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS124796-97-0
- Purity/Analytical Methods: >99.0%
124796-97-0 / ethyl 2-(chloromethyl)-5-methylpyridine-3-carboxylate
Basic Information
CAS
124796-97-0
Multi CAS
No
Molecular Formula
C10H12ClNO2
Molecular Weight
213.660000
Exact Mass
213.055656
SMILES
CCOC(=O)C1=C(N=CC(=C1)C)CCl
InChI
InChI=1S/C10H12ClNO2/c1-3-14-10(13)8-4-7(2)6-12-9(8)5-11/h4,6H,3,5H2,1-2H3
InChIKey
QFBRIFBWBLEBMM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
54.49
TPSA
39.19
LogP / Solubility
WLOGP
2.31
MLOGP
2.03
XLogP3
1.9
Consensus LogP
2.08
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.32
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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